Try beta.chemspider
- 2 of 2 defined stereocentres
(4R,6S)-4,6-Dimethyl-1,2,3,5-tetrathiane
C[C@@H]1S[C@@H](SSS1)C
InChI=1S/C4H8S4/c1-3-5-4(2)7-8-6-3/h3-4H,1-2H3/t3-,4+
LIAYFMNHMJEGEI-ZXZARUISSA-N
CSID:4934195, http://www.chemspider.com/Chemical-Structure.4934195.html (accessed 13:59, May 11, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.70 (Adapted Stein & Brown method) Melting Pt (deg C): 73.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00452 (Modified Grain method) Subcooled liquid VP: 0.0131 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 704.6 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 311.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.556E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -3.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6598 Biowin2 (Non-Linear Model) : 0.5965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7918 (weeks ) Biowin4 (Primary Survey Model) : 3.5818 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1894 Biowin6 (MITI Non-Linear Model): 0.0467 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7558 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3904 BioHC Half-Life (days) : 24.5714 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.75 Pa (0.0131 mm Hg) Log Koa (Koawin est ): 5.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E-006 Octanol/air (Koa) model: 7.94E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.2E-005 Mackay model : 0.000137 Octanol/air (Koa) model: 6.35E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 688.0938 E-12 cm3/molecule-sec Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.192 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434 Log Koc: 2.638 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.988 (BCF = 9.717) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 1.17E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 69.33 hours (2.889 days) Half-Life from Model Lake : 870.2 hours (36.26 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 percent Total to Air: 0.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.047 0.373 1000 Water 29.7 360 1000 Soil 70.1 720 1000 Sediment 0.132 3.24e+003 0 Persistence Time: 413 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight